Boc-(S)-3-Amino-3-phenylpropanal

Introduction

CAS No. :	135865-78-0	MDL No. :	MFCD11559103
Formula :	C14H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGPCDZZHEWGTEU-LBPRGKRZSA-N
M.W :	249.31	Pubchem ID :	11817535
Synonyms :		Chemical Name :	Boc-(S)-3-Amino-3-phenylpropanal

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.77
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.09 mg/ml ; 0.00435 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.526 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0437 mg/ml ; 0.000175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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